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542-08-5 molecular structure
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propan-2-yl 3-oxobutanoate

ChemBase ID: 123380
Molecular Formular: C7H12O3
Molecular Mass: 144.16838
Monoisotopic Mass: 144.07864424
SMILES and InChIs

SMILES:
C(=O)(CC(=O)C)OC(C)C
Canonical SMILES:
CC(=O)CC(=O)OC(C)C
InChI:
InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
InChIKey:
GVIIRWAJDFKJMJ-UHFFFAOYSA-N

Cite this record

CBID:123380 http://www.chembase.cn/molecule-123380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 3-oxobutanoate
IUPAC Traditional name
isopropyl 3-oxobutanoate
Synonyms
isopropyl 3-oxobutanoate
ACIP
Isopropyl acetoacetate
3-Oxo-butanoic Acid 1-Methylethyl Ester
3-Oxobutanoic Acid Isopropyl Ester
Acetoacetic Acid Isopropyl Ester
Isopropyl Acetoacetate
Isopropyl Acetoacetate
乙酰乙酸异丙酯
CAS Number
542-08-5
EC Number
208-798-4
MDL Number
MFCD00043933
Beilstein Number
1757046
Merck Index
145206
PubChem SID
162217733
24845046
24846853
PubChem CID
68329

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.639854  H Acceptors
H Donor LogD (pH = 5.5) 1.1510872 
LogD (pH = 7.4) 1.1486275  Log P 0.9177853 
Molar Refractivity 36.4754 cm3 Polarizability 14.501429 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Slightly soluble in water expand Show data source
Toluene, expand Show data source
Apperance
Colourless Liquid expand Show data source
Melting Point
-27°C expand Show data source
60-65°C/4mmHg. expand Show data source
Boiling Point
185-187°C expand Show data source
95 °C/52 hPa(lit.) expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
73°C(163°F) expand Show data source
Density
0.988 expand Show data source
0.989 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4180 expand Show data source
n20/D 1.418 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥95% (GC) expand Show data source
≥98.0% expand Show data source
≥99.0% (GC) expand Show data source
98% expand Show data source
Grade
Lonza quality expand Show data source
produced by Wacker expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤0.10% acid (as acetic acid) expand Show data source
≤0.10% water expand Show data source
≤0.5% ethyl acetoacetate expand Show data source
Linear Formula
CH3COCH2COOCH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 10903 external link
Other Notes
prices for bulk quantities on request
Sigma Aldrich - 689092 external link
Packaging
1 kg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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